methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate

C11H18O3S2 — CID 175545787

IUPACmethyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate
SMILESCOC(=O)C1(C2CSCCO2)CCCCS1
InChIInChI=1S/C11H18O3S2/c1-13-10(12)11(4-2-3-6-16-11)9-8-15-7-5-14-9/h9H,2-8H2,1H3
InChIKeyXOVVVMQKJGNQMB-UHFFFAOYSA-N
MW262.40 g/mol
LogP1.95
Rot. Bonds2

About methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate

methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate (PubChem CID 175545787) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate
PubChem CID175545787
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Namemethyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate
SMILESCOC(=O)C1(C2CSCCO2)CCCCS1
InChIInChI=1S/C11H18O3S2/c1-13-10(12)11(4-2-3-6-16-11)9-8-15-7-5-14-9/h9H,2-8H2,1H3
InChIKeyXOVVVMQKJGNQMB-UHFFFAOYSA-N
XLogP1.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate?
The IUPAC name of methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate (CID 175545787) is methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate.
What is the SMILES notation for methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate?
The canonical SMILES for methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate is COC(=O)C1(C2CSCCO2)CCCCS1.
What is the InChIKey of methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate?
The InChIKey is XOVVVMQKJGNQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-13-10(12)11(4-2-3-6-16-11)9-8-15-7-5-14-9/h9H,2-8H2,1H3.
What are the key properties of methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate?
methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate has a molecular weight of 262.40 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-oxathian-2-yl)thiane-2-carboxylate is sourced from PubChem (CID 175545787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).